CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-272.712779
Energy at 298.15K	-272.725909
HF Energy	-272.712779
Nuclear repulsion energy	249.181243

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3016	22.19
2	A'	3044	3007	28.66
3	A'	2978	2942	19.35
4	A'	2972	2936	34.76
5	A'	2965	2930	18.60
6	A'	2881	2846	92.00
7	A'	2864	2829	28.53
8	A'	1477	1460	3.14
9	A'	1463	1445	5.09
10	A'	1453	1435	3.88
11	A'	1448	1430	1.98
12	A'	1440	1422	1.84
13	A'	1393	1376	2.92
14	A'	1361	1345	8.90
15	A'	1354	1338	15.24
16	A'	1333	1317	19.12
17	A'	1284	1268	7.42
18	A'	1140	1126	14.02
19	A'	1109	1096	216.65
20	A'	1081	1068	11.16
21	A'	1038	1026	5.21
22	A'	1008	996	12.12
23	A'	888	877	4.16
24	A'	867	857	7.74
25	A'	480	474	3.11
26	A'	395	390	0.76
27	A'	296	293	0.61
28	A'	134	132	0.35
29	A"	3054	3017	24.54
30	A"	3033	2997	50.44
31	A"	3004	2968	4.88
32	A"	2901	2865	36.10
33	A"	2888	2853	78.04
34	A"	1447	1430	7.52
35	A"	1431	1414	6.53
36	A"	1271	1256	0.37
37	A"	1248	1233	2.04
38	A"	1223	1208	1.34
39	A"	1155	1141	6.28
40	A"	1129	1116	0.71
41	A"	874	864	1.24
42	A"	795	785	0.86
43	A"	740	731	2.00
44	A"	240	237	0.58
45	A"	216	214	0.00
46	A"	148	146	2.54
47	A"	93	92	1.39
48	A"	66	65	0.19

Unscaled Zero Point Vibrational Energy (zpe) 35076.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34652.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/Def2TZVPP

A	B	C
0.52544	0.04195	0.04033

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.024	2.868	0.000
H2	1.983	3.404	0.000
H3	0.456	3.169	0.890
H4	0.456	3.169	-0.890
C5	1.258	1.368	0.000
H6	1.845	1.065	-0.891
H7	1.845	1.065	0.891
O8	0.000	0.710	0.000
C9	0.117	-0.705	0.000
H10	0.686	-1.042	-0.892
H11	0.686	-1.042	0.892
C12	-1.274	-1.320	0.000
H13	-1.819	-0.952	0.883
H14	-1.819	-0.952	-0.883
C15	-1.234	-2.848	0.000
H16	-0.712	-3.235	-0.888
H17	-0.712	-3.235	0.888
H18	-2.247	-3.270	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	O8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0984	1.0981	1.0981	1.5180	2.1715	2.1715	2.3887	3.6855	4.0240	4.0240	4.7766	4.8424	4.8424	6.1455	6.4069	6.4069	6.9553
H2	1.0984		1.7825	1.7825	2.1613	2.5065	2.5065	3.3453	4.5122	4.7161	4.7161	5.7376	5.8483	5.8483	7.0309	7.2201	7.2201	7.9018
H3	1.0981	1.7825		1.7801	2.1636	3.0867	2.5208	2.6554	3.9893	4.5784	4.2174	4.8927	4.7074	5.0302	6.3134	6.7489	6.5105	7.0407
H4	1.0981	1.7825	1.7801		2.1636	2.5208	3.0867	2.6554	3.9893	4.2174	4.5784	4.8927	5.0302	4.7074	6.3134	6.5105	6.7489	7.0407
C5	1.5180	2.1613	2.1636	2.1636		1.1090	1.1090	1.4199	2.3656	2.6322	2.6322	3.6926	3.9531	3.9531	4.8972	5.0851	5.0851	5.8137
H6	2.1715	2.5065	3.0867	2.5208	1.1090		1.7827	2.0793	2.6288	2.4048	2.9937	4.0261	4.5427	4.1820	5.0582	5.0032	5.3101	6.0279
H7	2.1715	2.5065	2.5208	3.0867	1.1090	1.7827		2.0793	2.6288	2.9937	2.4048	4.0261	4.1820	4.5427	5.0582	5.3101	5.0032	6.0279
O8	2.3887	3.3453	2.6554	2.6554	1.4199	2.0793	2.0793		1.4190	2.0815	2.0815	2.3961	2.6167	2.6167	3.7656	4.1059	4.1059	4.5705
C9	3.6855	4.5122	3.9893	3.9893	2.3656	2.6288	2.6288	1.4190		1.1100	1.1100	1.5213	2.1421	2.1421	2.5337	2.8073	2.8073	3.4891
H10	4.0240	4.7161	4.5784	4.2174	2.6322	2.4048	2.9937	2.0815	1.1100		1.7834	2.1711	3.0708	2.5062	2.7824	2.6010	3.1514	3.7899
H11	4.0240	4.7161	4.2174	4.5784	2.6322	2.9937	2.4048	2.0815	1.1100	1.7834		2.1711	2.5062	3.0708	2.7824	3.1514	2.6010	3.7899
C12	4.7766	5.7376	4.8927	4.8927	3.6926	4.0261	4.0261	2.3961	1.5213	2.1711	2.1711		1.1006	1.1006	1.5291	2.1850	2.1850	2.1799
H13	4.8424	5.8483	4.7074	5.0302	3.9531	4.5427	4.1820	2.6167	2.1421	3.0708	2.5062	1.1006		1.7654	2.1722	3.0944	2.5379	2.5177
H14	4.8424	5.8483	5.0302	4.7074	3.9531	4.1820	4.5427	2.6167	2.1421	2.5062	3.0708	1.1006	1.7654		2.1722	2.5379	3.0944	2.5177
C15	6.1455	7.0309	6.3134	6.3134	4.8972	5.0582	5.0582	3.7656	2.5337	2.7824	2.7824	1.5291	2.1722	2.1722		1.1000	1.1000	1.0980
H16	6.4069	7.2201	6.7489	6.5105	5.0851	5.0032	5.3101	4.1059	2.8073	2.6010	3.1514	2.1850	3.0944	2.5379	1.1000		1.7752	1.7737
H17	6.4069	7.2201	6.5105	6.7489	5.0851	5.3101	5.0032	4.1059	2.8073	3.1514	2.6010	2.1850	2.5379	3.0944	1.1000	1.7752		1.7737
H18	6.9553	7.9018	7.0407	7.0407	5.8137	6.0279	6.0279	4.5705	3.4891	3.7899	3.7899	2.1799	2.5177	2.5177	1.0980	1.7737	1.7737

picture of Propane, 1-ethoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.544	C1	C5	H7	110.544
C1	C5	O8	108.746	H2	C1	H3	108.488
H2	C1	H4	108.488	H2	C1	C5	110.363
H3	C1	H4	108.297	H3	C1	C5	110.568
H4	C1	C5	110.568	C5	O8	C9	112.873
H6	C5	H7	106.980	H6	C5	O8	110.010
H7	C5	O8	110.010	O8	C9	H10	110.188
O8	C9	H11	110.188	O8	C9	C12	109.110
C9	C12	H13	108.509	C9	C12	H14	108.509
C9	C12	C15	112.326	H10	C9	H11	106.903
H10	C9	C12	110.218	H11	C9	C12	110.218
C12	C15	H16	111.379	C12	C15	H17	111.379
C12	C15	H18	111.088	H13	C12	H14	106.650
H13	C12	C15	110.329	H14	C12	C15	110.329
H16	C15	H17	107.595	H16	C15	H18	107.604
H17	C15	H18	107.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.238
2	H	0.074
3	H	0.084
4	H	0.084
5	C	0.014
6	H	0.055
7	H	0.055
8	O	-0.248
9	C	-0.002
10	H	0.048
11	H	0.048
12	C	-0.069
13	H	0.062
14	H	0.062
15	C	-0.263
16	H	0.076
17	H	0.076
18	H	0.084

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.675	-0.573	0.000	0.885
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.867	1.876	0.000
y	1.876	-40.142	0.000
z	0.000	0.000	-40.014

Traceless
	x	y	z
x	1.211	1.876	0.000
y	1.876	-0.702	0.000
z	0.000	0.000	-0.509

Polar
3z²-r²	-1.019
x²-y²	1.275
xy	1.876
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.867	1.620	0.000
y	1.620	12.186	0.000
z	0.000	0.000	9.280

<r²> (average value of r²) Å²

<r²>	288.518
(<r²>)^1/2	16.986

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12O (Propane, 1-ethoxy-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)